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Group for Computational Life Sciences

The research interests of the Group for Computational Life Sciences include: (1) The influence of molecular flexibility on (a) the properties and spectroscopy of peptides, (b) the structure and function of proteins, and (c) enzymatic catalysis; (2) The development of the theoretical basis for calculating photoionization spectra of molecules in excited states, with application to biomolecular chromophores; (3) The study of the interaction of functional molecules (hormones, ligands) with biological surfaces (membranes, epithelial tissues, biocompatible crystals); (4) New approaches to studying electron transfer in aqueous solutions; (5) The computational design of new materials.

Group for Computational Life Sciences brings together a team of researchers with complementary expertise in computational and theoretical chemistry, biochemistry and biophysics. We are engaged in diverse research projects that connect a wide range of spatial and temporal scales, where electronic and molecular interactions govern cooperative behaviour of complex systems. Scientists that comprise the Group cover the desired range of expertise, such as quantum chemistry (QM), classical molecular dynamics (MD), multiscale hybrid QM/MD approaches and techniques for computing free energy, non-adiabatic dynamics, photochemistry, perturbative quantum mechanical methods, mathematical chemistry, stochastic dynamics, partial differential equations, Langevin formalism, Monte Carlo simulation, Lattice Boltzmann methods and image analysis

The group was formed in 2016 by uniting the Theoretical Chemistry Group and the majority of scientists from the Group for Quantum Organic Chemistry.

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